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1091606-70-0 molecular structure
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(1R,2R)-2-(diphenylphosphanyl)-2,3-dihydro-1H-inden-1-amine

ChemBase ID: 301758
Molecular Formular: C21H20NP
Molecular Mass: 317.363961
Monoisotopic Mass: 317.13333628
SMILES and InChIs

SMILES:
c1ccc(cc1)P(c1ccccc1)[C@@H]1Cc2ccccc2[C@H]1N
Canonical SMILES:
N[C@H]1[C@@H](Cc2c1cccc2)P(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C21H20NP/c22-21-19-14-8-7-9-16(19)15-20(21)23(17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-14,20-21H,15,22H2/t20-,21-/m1/s1
InChIKey:
IALYUOSURKZWLR-NHCUHLMSSA-N

Cite this record

CBID:301758 http://www.chembase.cn/molecule-301758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R)-2-(diphenylphosphanyl)-2,3-dihydro-1H-inden-1-amine
IUPAC Traditional name
(1R,2R)-2-(diphenylphosphanyl)-2,3-dihydro-1H-inden-1-amine
Synonyms
(1R,2R)-2-(Diphenylphosphino)indan-1-amine
(1R,2R)-1-Amino-2-(diphenylphosphino)indane
CAS Number
1091606-70-0
MDL Number
MFCD17013983

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1718458  LogD (pH = 7.4) 2.1355798 
Log P 4.569  Molar Refractivity 97.0855 cm3
Polarizability 38.575516 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
23-26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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